N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline

C21H29N2O8P — CID 21210724

IUPACN-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(C)c([N+](=O)[O-])c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H29N2O8P/c1-7-30-32(26,31-8-2)21(22-16-10-9-14(3)17(13-16)23(24)25)15-11-18(27-4)20(29-6)19(12-15)28-5/h9-13,21-22H,7-8H2,1-6H3
InChIKeyKFTYEYOGFUHHTJ-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.31
Rot. Bonds12

About N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline

N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline (PubChem CID 21210724) has the molecular formula C21H29N2O8P and a molecular weight of 468.44 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline
PubChem CID21210724
Molecular FormulaC21H29N2O8P
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC NameN-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(C)c([N+](=O)[O-])c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H29N2O8P/c1-7-30-32(26,31-8-2)21(22-16-10-9-14(3)17(13-16)23(24)25)15-11-18(27-4)20(29-6)19(12-15)28-5/h9-13,21-22H,7-8H2,1-6H3
InChIKeyKFTYEYOGFUHHTJ-UHFFFAOYSA-N
XLogP5.31
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium ethoxy-[(4-methoxyanilino)-(3,4,5-trimethoxyphenyl)methyl]phosphinate
CID 146077788
N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 21210976
N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
CID 4672682
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322
N-(2-methoxyethyl)-2-(4-methyl-3-nitroanilino)propanamide
CID 115573855
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline
CID 21210928
3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
CID 81078411

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline?
The IUPAC name of N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline (CID 21210724) is N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline?
The canonical SMILES for N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline is CCOP(=O)(OCC)C(Nc1ccc(C)c([N+](=O)[O-])c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline?
The InChIKey is KFTYEYOGFUHHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N2O8P/c1-7-30-32(26,31-8-2)21(22-16-10-9-14(3)17(13-16)23(24)25)15-11-18(27-4)20(29-6)19(12-15)28-5/h9-13,21-22H,7-8H2,1-6H3.
What are the key properties of N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline?
N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline has a molecular weight of 468.44 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline is sourced from PubChem (CID 21210724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).